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Can we predict blood brain barrier permeability of ligands using computational approaches?

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Abstract

An ideal neurotherapeutics agent for central nervous system (CNS) molecular targets should cross Blood Brain Barrier (BBB) whereas peripherally acting agent should not cross BBB to avoid CNS related side effects. Hence prediction of BBB permeability index has been proved to be an efficient tool for drug discovery and development. Various experimental and computational approaches are being used in recent past for the prediction of BBB permeability and they have been successful up to some extent. However the accuracy and authenticity of these methods have been under question. The current review article attempts to answer a vital question that is, can we predict BBB permeability using computational approaches.

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Authors and Affiliations

  1. Amity Institute of Biotechnology (AIB), Amity University Uttar Pradesh (AUUP), Lucknow, 226010, Uttar Pradesh, India

    Rajnish Kumar, Anju Sharma & Rajesh Kumar Tiwari

  2. Indian Institute of Information Technology, Allahabad, Deoghat, Jhalwa, Allahabad, 211012, Uttar Pradesh, India

    Rajnish Kumar & Anju Sharma

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  1. Rajnish Kumar
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Correspondence to Anju Sharma.

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Kumar, R., Sharma, A. & Tiwari, R.K. Can we predict blood brain barrier permeability of ligands using computational approaches?. Interdiscip Sci Comput Life Sci 5, 95–101 (2013). https://doi.org/10.1007/s12539-013-0158-9

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  • DOI: https://doi.org/10.1007/s12539-013-0158-9

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